Mass: 18.015 Da / Num. of mol.: 276 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION
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Sample preparation
Crystal
Density Matthews: 2.56 Å3/Da / Density % sol: 51.92 %
Crystal grow
Temperature: 289 K / Method: small tubes / pH: 6.8 / Details: 10mM BES buffer
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Data collection
Diffraction
Mean temperature: 293 K
Diffraction source
Source: SYNCHROTRON / Site: MAX II / Beamline: I911-2 / Wavelength: 1.04 Å
Detector
Type: MAR CCD 165 mm / Detector: CCD / Date: Dec 4, 2014
Radiation
Monochromator: mirrors / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.04 Å / Relative weight: 1
Reflection
Resolution: 2→38.35 Å / Num. obs: 63707 / % possible obs: 97.2 % / Redundancy: 3.4 % / Rsym value: 0.1 / Net I/σ(I): 5.6
Reflection shell
Resolution: 2→2.11 Å / Redundancy: 3.3 % / Mean I/σ(I) obs: 2.7 / % possible all: 98.8
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0107
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: FOURIER SYNTHESIS / Resolution: 2→38.35 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.95 / SU B: 3.83 / SU ML: 0.104 / Cross valid method: THROUGHOUT / ESU R: 0.163 / ESU R Free: 0.14 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20178
3111
4.9 %
RANDOM
Rwork
0.17289
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obs
0.17428
60595
96.38 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK